9WA5

Crystal structure of an inactive form of NS2B-NS3 Protease

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-04-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.95
Spacegroup name	P 41 21 2
Unit cell lengths	55.221, 55.221, 251.523
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.490 - 2.400
R-factor	0.2289
Rwork	0.228
R-free	0.24220
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.270
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	PHENIX (1.19.2_4158)
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.492	2.442
High resolution limit [Å]	2.400	2.400
Number of reflections	16175	19997
<I/σ(I)>	17
Completeness [%]	100.0
Redundancy	25.6
CC(1/2)	0.999	0.820

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.03M Magnesium chloride hexahydrate, 0.03M Calcium chloride dihydrate, 0.1M Buffer Tris (base)/BICINE 8.5, 20% v/v Ethylene glycol, 10% w/v PEG 8000